(5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide

C19H25N3OS — CID 144978595

IUPAC(5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide
SMILESCNC(=S)N1CC[C@]23CC4(Cc5ccc(O)cc52)CN(C)C4[C@@H]3C1
InChIInChI=1S/C19H25N3OS/c1-20-17(24)22-6-5-19-10-18(11-21(2)16(18)15(19)9-22)8-12-3-4-13(23)7-14(12)19/h3-4,7,15-16,23H,5-6,8-11H2,1-2H3,(H,20,24)/t15-,16?,18?,19-/m0/s1
InChIKeyITBKHRVKRTWXGZ-GSHBMFQSSA-N
MW343.50 g/mol
LogP1.72
Rot. Bonds

About (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide

(5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide (PubChem CID 144978595) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide.

Molecular Properties

Compound Name(5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide
PubChem CID144978595
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide
SMILESCNC(=S)N1CC[C@]23CC4(Cc5ccc(O)cc52)CN(C)C4[C@@H]3C1
InChIInChI=1S/C19H25N3OS/c1-20-17(24)22-6-5-19-10-18(11-21(2)16(18)15(19)9-22)8-12-3-4-13(23)7-14(12)19/h3-4,7,15-16,23H,5-6,8-11H2,1-2H3,(H,20,24)/t15-,16?,18?,19-/m0/s1
InChIKeyITBKHRVKRTWXGZ-GSHBMFQSSA-N
XLogP1.72
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-4-[[[(9R,10R)-6-hydroxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]-methylamino]methyl]piperidine-1-carboxamide
CID 144958186
cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 158508875
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9S,10S,13S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,13-diol
CID 162462697
(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one
CID 138713848
2-[4-(cyclopropylmethyl)-14-hydroxy-9-oxo-4,8-diazapentacyclo[9.7.1.01,5.06,11.012,17]nonadeca-12(17),13,15-trien-8-yl]acetamide
CID 123163850
(1S,9R,10R,13S)-4-hydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 118550269
N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide
CID 145047243
(1S,9R,10R)-17-methyl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 90679801
(9R)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 166025257
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(1S,10R,11R)-16-hydroxy-21-methyl-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450504

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide?
The IUPAC name of (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide (CID 144978595) is (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide.
What is the SMILES notation for (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide?
The canonical SMILES for (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide is CNC(=S)N1CC[C@]23CC4(Cc5ccc(O)cc52)CN(C)C4[C@@H]3C1.
What is the InChIKey of (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide?
The InChIKey is ITBKHRVKRTWXGZ-GSHBMFQSSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-20-17(24)22-6-5-19-10-18(11-21(2)16(18)15(19)9-22)8-12-3-4-13(23)7-14(12)19/h3-4,7,15-16,23H,5-6,8-11H2,1-2H3,(H,20,24)/t15-,16?,18?,19-/m0/s1.
What are the key properties of (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide?
(5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide has a molecular weight of 343.50 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide is sourced from PubChem (CID 144978595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).